3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide

C11H17N3O4S — CID 112675326

IUPAC3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)7-13-19(17,18)9-6-4-5-8(12)10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyAFWJDRWXISBIDR-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.50
Rot. Bonds4

About 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide

3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 112675326) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
PubChem CID112675326
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
SMILESCC(C)(C)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)7-13-19(17,18)9-6-4-5-8(12)10(9)14(15)16/h4-6,13H,7,12H2,1-3H3
InChIKeyAFWJDRWXISBIDR-UHFFFAOYSA-N
XLogP1.50
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 115993428
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
3-amino-2-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 115993312

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide (CID 112675326) is 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide is CC(C)(C)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is AFWJDRWXISBIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)7-13-19(17,18)9-6-4-5-8(12)10(9)14(15)16/h4-6,13H,7,12H2,1-3H3.
What are the key properties of 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide?
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).